N-[(3,4-dimethoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide

C17H28IN3O2 — CID 111739717

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(OC)c(OC)c1)N1CCC(C)(C)C1.I
InChIInChI=1S/C17H27N3O2.HI/c1-17(2)8-9-20(12-17)16(18-3)19-11-13-6-7-14(21-4)15(10-13)22-5;/h6-7,10H,8-9,11-12H2,1-5H3,(H,18,19);1H
InChIKeyVZYFVVACIRJRNE-UHFFFAOYSA-N
MW433.33 g/mol
LogP3.13
Rot. Bonds4

About N-[(3,4-dimethoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide

N-[(3,4-dimethoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111739717) has the molecular formula C17H28IN3O2 and a molecular weight of 433.33 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111739717
Molecular FormulaC17H28IN3O2
Molecular Weight433.33 g/mol
Exact Mass433.12
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(OC)c(OC)c1)N1CCC(C)(C)C1.I
InChIInChI=1S/C17H27N3O2.HI/c1-17(2)8-9-20(12-17)16(18-3)19-11-13-6-7-14(21-4)15(10-13)22-5;/h6-7,10H,8-9,11-12H2,1-5H3,(H,18,19);1H
InChIKeyVZYFVVACIRJRNE-UHFFFAOYSA-N
XLogP3.13
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.33
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739987
N-[3-(3,4-dimethoxyphenyl)propyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111738062
N-[(3-methoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111738019
N',3,3-trimethyl-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111738769
N',3,3-trimethyl-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111738770
methyl 5-[[[C-(2-azaspiro[4.4]nonan-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111733262
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111739968
N-benzyl-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111738646
N-[(2,3-dimethoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111738665
3-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111739761
N',3,3-trimethyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111738483
N-[(4-cyanophenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111740325

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide (CID 111739717) is N-[(3,4-dimethoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(OC)c(OC)c1)N1CCC(C)(C)C1.I.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is VZYFVVACIRJRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2.HI/c1-17(2)8-9-20(12-17)16(18-3)19-11-13-6-7-14(21-4)15(10-13)22-5;/h6-7,10H,8-9,11-12H2,1-5H3,(H,18,19);1H.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide?
N-[(3,4-dimethoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 433.33 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111739717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).